Detailed information for compound 1157681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 627.652 | Formula: C25H25N9O7S2
  • H donors: 5 H acceptors: 8 LogP: -0.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCn1nc(cc1c1ccc[n+](c1)CC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N/OC)/c1csc(n1)N)C(=O)N
  • InChi: 1S/C25H25N9O7S2/c1-41-31-17(15-11-43-25(27)28-15)21(37)29-18-22(38)34-19(24(39)40)13(10-42-23(18)34)9-32-4-2-3-12(8-32)16-7-14(20(26)36)30-33(16)5-6-35/h2-4,7-8,11,18,23,35H,5-6,9-10H2,1H3,(H5-,26,27,28,29,36,37,39,40)/b31-17+/t18-,23-/m1/s1
  • InChiKey: DIYUROBGOHAJPA-UREUMPLTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0353 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0089 0.1177 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0089 0.1177 0.1177
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0089 0.1177 0.1177
Loa Loa (eye worm) hypothetical protein 0.0171 0.3904 0.3904
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0136 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0136 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.013 0.2552 1
Schistosoma mansoni hypothetical protein 0.0117 0.2097 0.2097
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0089 0.1177 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.1177 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0353 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0136 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0089 0.1177 0.1177
Onchocerca volvulus 0.0188 0.4495 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0171 0.3904 0.3904
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.1177 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0188 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0117 0.2097 0.2097
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.4495 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.4495 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.4495 1
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.0149 0.0149
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.1177 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0188 0.4495 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0353 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0188 0.4495 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0353 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0188 0.4495 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.4495 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0089 0.1177 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0089 0.1177 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0188 0.4495 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0117 0.2097 0.2097
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0188 0.4495 0.4495
Brugia malayi Probable ClpP-like protease 0.0089 0.1177 0.1177
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0089 0.1177 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.4495 1
Leishmania major hypothetical protein, conserved 0.0058 0.0136 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.4495 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.1177 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0171 0.3904 0.3904
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.0149 0.0149
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0171 0.3904 0.3904
Loa Loa (eye worm) hypothetical protein 0.0089 0.1177 0.1177

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.098 ug ml-1 Compound was evaluated in vitro for antimicrobial activity against Escherichia coli 055 ChEMBL. 10866383
MIC (functional) = 0.098 ug ml-1 Compound was evaluated in vitro for antimicrobial activity against Escherichia coli DC 0 ChEMBL. 10866383
MIC (functional) = 0.098 ug ml-1 Compound was evaluated in vitro for antimicrobial activity against Escherichia coli DC 2 ChEMBL. 10866383
MIC (functional) = 0.195 ug ml-1 Compound was evaluated in vitro for antimicrobial activity against Escherichia coli 1507E ChEMBL. 10866383
MIC (functional) = 0.391 ug ml-1 Compound was evaluated in vitro for antimicrobial activity against Escherichia coli TEM ChEMBL. 10866383

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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